1-[2-[3-acetyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C37H34ClF2N7O3 — CID 123471171

IUPAC1-[2-[3-acetyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N3CCN(c4ncccn4)CC3)cc12
InChIInChI=1S/C37H34ClF2N7O3/c1-23(48)29-21-46(32-11-10-25(19-28(29)32)44-14-16-45(17-15-44)37-41-12-5-13-42-37)22-34(49)47-20-24(39)18-33(47)36(50)43-31-9-4-7-27(35(31)40)26-6-2-3-8-30(26)38/h2-13,19,21,24,33H,14-18,20,22H2,1H3,(H,43,50)
InChIKeyIGGASGOYYVOTTI-UHFFFAOYSA-N
MW698.17 g/mol
LogP6.00
Rot. Bonds8

About 1-[2-[3-acetyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

1-[2-[3-acetyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 123471171) has the molecular formula C37H34ClF2N7O3 and a molecular weight of 698.17 g/mol. Its IUPAC name is 1-[2-[3-acetyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[3-acetyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID123471171
Molecular FormulaC37H34ClF2N7O3
Molecular Weight698.17 g/mol
Exact Mass697.24
IUPAC Name1-[2-[3-acetyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N3CCN(c4ncccn4)CC3)cc12
InChIInChI=1S/C37H34ClF2N7O3/c1-23(48)29-21-46(32-11-10-25(19-28(29)32)44-14-16-45(17-15-44)37-41-12-5-13-42-37)22-34(49)47-20-24(39)18-33(47)36(50)43-31-9-4-7-27(35(31)40)26-6-2-3-8-30(26)38/h2-13,19,21,24,33H,14-18,20,22H2,1H3,(H,43,50)
InChIKeyIGGASGOYYVOTTI-UHFFFAOYSA-N
XLogP6.00
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.17
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[3-acetyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Related Compounds

Thz531
CID 118025540
2-(6-chloro-5-(3-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl)-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 24180462
2-(6-chloro-5-(3-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl)-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 44426977
2-(6-chloro-5-(4-(2,4-difluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 44426997
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118025416
(S,E)-N-(4-(3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide
CID 118033814
US11203591, Example 292
CID 153578733
US11203591, Example 117
CID 153578754
US11203591, Example 290
CID 153578832
US11203591, Example 288
CID 153578845
US11203591, Example 294
CID 153578957
US11203591, Example 118
CID 153578994

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-acetyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[3-acetyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 123471171) is 1-[2-[3-acetyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[3-acetyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[3-acetyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N3CCN(c4ncccn4)CC3)cc12.
What is the InChIKey of 1-[2-[3-acetyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is IGGASGOYYVOTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34ClF2N7O3/c1-23(48)29-21-46(32-11-10-25(19-28(29)32)44-14-16-45(17-15-44)37-41-12-5-13-42-37)22-34(49)47-20-24(39)18-33(47)36(50)43-31-9-4-7-27(35(31)40)26-6-2-3-8-30(26)38/h2-13,19,21,24,33H,14-18,20,22H2,1H3,(H,43,50).
What are the key properties of 1-[2-[3-acetyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
1-[2-[3-acetyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 698.17 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-acetyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 123471171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).